2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone

C30H25F3N4O6 — CID 58431592

About 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 58431592) has the molecular formula C30H25F3N4O6 and a molecular weight of 594.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 58431592
• Molecular Formula: C30H25F3N4O6
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.17
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)C(O)c3ccc4c(c3)OCO4)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C30H25F3N4O6/c31-30(32,33)27-26(43-28(35-27)19-4-2-1-3-5-19)21(38)14-18-6-9-24(34-16-18)36-10-12-37(13-11-36)29(40)25(39)20-7-8-22-23(15-20)42-17-41-22/h1-9,15-16,25,39H,10-14,17H2
• InChIKey: SBBXFLQNKADOAI-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 118.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 58431592) is 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)C(O)c3ccc4c(c3)OCO4)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is SBBXFLQNKADOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O6/c31-30(32,33)27-26(43-28(35-27)19-4-2-1-3-5-19)21(38)14-18-6-9-24(34-16-18)36-10-12-37(13-11-36)29(40)25(39)20-7-8-22-23(15-20)42-17-41-22/h1-9,15-16,25,39H,10-14,17H2.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone?

2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 594.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58431592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).